N2-benzyl-6-(pyridin-3-yl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 671226
• Molecular Formular: C15H14N6
• Molecular Mass: 278.31186
• Monoisotopic Mass: 278.12799448
• SMILES: n1c(nc(nc1NCc1ccccc1)N)c1cnccc1
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)c1cccnc1
• InChI: InChI=1S/C15H14N6/c16-14-19-13(12-7-4-8-17-10-12)20-15(21-14)18-9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H3,16,18,19,20,21)
• InChIKey: YOQTVTACWOHGAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-benzyl-6-(pyridin-3-yl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: N2-benzyl-6-(pyridin-3-yl)-1,3,5-triazine-2,4-diamine
• Synonyms: N-benzyl-6-(3-pyridinyl)-1,3,5-triazine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.11019
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4044588
• LogD (pH = 7.4): 2.6695132
• Log P: 2.6741998
• Molar Refractivity: 95.1746 cm^3
• Polarizability: 30.740585 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -2.88
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 4